checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: s92


Bond precision:
   C-C = 0.0021 A
Wavelength=0.71073



Cell:
a=8.6143(2)
b=8.8758(2)
c=13.8928(4)



alpha=77.364(1)
beta=85.628(1)
gamma=79.319(2)


Temperature: 
120 K






Calculated
Reported


Volume
1017.84(4)

1017.84(4)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C22 H22 O4 S3

C22 H22 O4 S3


Sum formula
C22 H22 O4 S3

C22 H22 O4 S3



Mr
446.61
446.58



Dx,g cm-3
1.457
1.457



Z
2
2



Mu (mm-1)
0.392
0.392



F000
468.0
468.0


F000'
468.94




h,k,lmax
11,11,18
11,11,17


Nref
4673        
4472        


Tmin,Tmax
0.893,0.962
0.859,0.962


Tmin'
0.855




Correction method= MULTI-SCAN




Data completeness= 0.957
Theta(max)= 27.480



R(reflections)= 0.0411(  4085)
wR2(reflections)= 0.1142(  4472)


S = 1.033
Npar= 267


The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


Publication of your CIF in IUCr journals


A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.


PLATON version of 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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